N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

C20H18ClF5N6O5 — CID 154642201

About N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642201) has the molecular formula C20H18ClF5N6O5 and a molecular weight of 552.84 g/mol. Its IUPAC name is N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• PubChem CID: 154642201
• Molecular Formula: C20H18ClF5N6O5
• Molecular Weight: 552.84 g/mol
• Exact Mass: 552.09
• IUPAC Name: N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• SMILES: CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cnc(OC)c3Cl)cc2F)c1=O
• InChI: InChI=1S/C20H18ClF5N6O5/c1-4-31-12(7-33)30-32(19(31)35)15-10(22)5-9(17(29-15)37-8(2)20(24,25)26)16(34)28-14-11(23)6-27-18(36-3)13(14)21/h5-6,8,33H,4,7H2,1-3H3,(H,27,28,34)/t8-/m0/s1
• InChIKey: HURVWBMKBFRRLF-QMMMGPOBSA-N
• XLogP: 2.86
• TPSA: 133.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.84
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The IUPAC name of N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642201) is N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The canonical SMILES for N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cnc(OC)c3Cl)cc2F)c1=O.

What is the InChIKey of N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The InChIKey is HURVWBMKBFRRLF-QMMMGPOBSA-N. The full InChI is InChI=1S/C20H18ClF5N6O5/c1-4-31-12(7-33)30-32(19(31)35)15-10(22)5-9(17(29-15)37-8(2)20(24,25)26)16(34)28-14-11(23)6-27-18(36-3)13(14)21/h5-6,8,33H,4,7H2,1-3H3,(H,27,28,34)/t8-/m0/s1.

What are the key properties of N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 552.84 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-5-fluoro-2-methoxy-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).